Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID60886862

Structure

InChI Key IKPBBBOULQXHTE-UHFFFAOYSA-N
Smiles OC(C)C(C)(C)CC=1C=CC=CC1
InChI
InChI=1/C12H18O/c1-10(13)12(2,3)9-11-7-5-4-6-8-11/h4-8,10,13H,9H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H18O
Molecular Weight 178.14
AlogP 2.64
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 20.23
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 67682-19-3
NORMAN SUSDAT
PubChem 106769